Questions tagged [graphene]
The properties of graphene and their modelling.
8
questions
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0answers
43 views
Binding energy calculation for Zn atom on armchair graphene slab?
I am trying to repeat the result of this paper for Zn absorbed on the armchair graphene slab.
The relaxed top and side structures are the following:
The relaxed structure is almost the same as the ...
11
votes
1answer
72 views
What does capital sigma followed by an integer (Σn) mean in the context of grain boundaries?
I've just run across a nomenclature for coincidence lattices at grain boundaries which uses a capital greek letter sigma followed by an integer. For example Grain Boundary Engineering &
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9
votes
1answer
38 views
Does the Mermin-Wagner theorem influence the stability of graphene?
Prior to the discovery of graphene, the Mermin-Wagner theorem was used to argue that purely two-dimensional materials would not be stable as two-dimensional order would show logarithmic divergences at ...
10
votes
0answers
54 views
Sample LAMMPS file for graphene growth on a metal surface
I am working with graphene growth on metal substrates. But I need some sample codes to know if I am doing it in the right way because running multiple simulations in LAMMPS takes a lot of time. Can ...
13
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1answer
727 views
How to understand time reversal symmetry in graphene
A lot of references say that the Dirac cone in graphene is protected by inversion and time reversal symmetries. How can one understand this statement? How can one show explicitly that the gapless ...
20
votes
1answer
119 views
Why can't I reproduce the behavior of an H-saturated graphene flake?
I'm trying to simulate a graphene flake with its edge C atoms saturated by H atoms, in a temperature ramp from 300 K to 1600 K, using LAMMPS and the AIREBO potential proposed by Stuart et al. in 2000.
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15
votes
1answer
254 views
Why is the band gap of graphene “opened” in this VASP calculation?
I used VASP to do the band structure calculation on Graphene. Originally I would expect that the Dirac cone can be observed in the K point. If we watched qualitatively, we can see this behavior.
But ...
12
votes
1answer
83 views
DFT vs tight-binding solutions for a Dirac cone in graphene: Why is the DFT version squeezed?
I'm a beginner at DFT calculations with VASP software. I use it to calculate the band structure of graphene and I obtain the following result:
I used it to calculate the band structure of graphene ...
